BioLiP

PDB

BioLiP

PDB CCD ID:

J6N

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N3 O2

InChI:

InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m1/s1

InChIKey:

LCHKWRPFWJXZAW-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl
OpenEye OEToolkits 2.0.7	Cn1c2ccc(cc2nn1)[C@H](CC(=O)O)c3ccc(cc3)Cl
CACTVS 3.385	Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c3ccc(Cl)cc3
CACTVS 3.385	Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3

Name:

(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

ChEMBL:

CHEMBL4572418

ZINC:

ZINC000653915645

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).